Compound information
- Natural Products
- ZC101595
- Molecular Formula
- C10H12Cl2N2O2
- Molecular Weight
- 262.027582984 g/mol
- Structure
-
- IUPAC Name
- 2,5-bis(2-chloroethylamino)-1,4-benzoquinone
- InChI
- InChI=1S/C10H12Cl2N2O2/c11-1-3-13-7-5-10(16)8(6-9(7)15)14-4-2-12/h5-6,13-14H,1-4H2
- InChI Key
- ILTIYUJVMJJAQT-UHFFFAOYSA-N
- SMILES
- O=C1C=C(NCCCl)C(=O)C=C1NCCCl
- Source
- ZINC000100373230
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 58.2 Å2 | LogP | 1.762 |
| LogS | -1.832 | LogD | 0.344 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.028 | Pgp substrate | 0.762 |
| HIA | 0.96 | F20 % | 0.977 |
| F30 % | 0.16 | Caco-2 | -4.852 |
| MDCK | -4.573 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.953 | PPB | 86.431 |
| VD | 1.162 | Fu | 0.742 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.205 | CYP1A2 substrate | 0.527 |
| CYP2A6 substrate | 0.549 | CYP2B6 substrate | 0.581 |
| CYP2C19 inhibitor | 0.644 | CYP2C19 substrate | 0.48 |
| CYP2C8 substrate | 0.545 | CYP2C9 inhibitor | 0.125 |
| CYP2C9 substrate | 0.042 | CYP2D6 inhibitor | 0.096 |
| CYP2D6 substrate | 0.102 | CYP2E1 substrate | 0.208 |
| CYP3A4 inhibitor | 0.877 | CYP3A4 substrate | 0.084 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.907 | CL | 9.118 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.745 | Hepatotoxicity | 0.869 |
| Mutagenicity | 0.999 | Rat Oral Acute Toxicity | 0.972 |
| FDAMDD | 0.858 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.996 | Eye Corrosion | 0.0 |
| Eye Irritation | 0.838 | Respiratory Toxicity | 0.996 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.265 | IGC50 | 4.004 |
| LC50FM | 4.727 | LC50DM | 3.706 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.036 | NR-AR-LBD | 0.792 |
| NR-AhR | 0.839 | NR-Aromatase | 0.18 |
| NR-ER | 0.262 | NR-ER-LBD | 0.514 |
| NR-PPAR-gamma | 0.883 | SR-ARE | 0.97 |
| SR-ATAD5 | 0.778 | SR-HSE | 0.777 |
| SR-MMP | 0.899 | SR-p53 | 0.902 |
Similar covalent inhibitors
No similar covalent inhibitors found for this compound.
Similar covalent drugs
No similar covalent drugs found for this compound.